Information card for entry 4025691

Structure parameters

• Chemical name: 1-deoxythiomannojirimycin
• Formula: C6 H12 O4 S
• Calculated formula: C6 H12 O4 S
• SMILES: O[C@H]1[C@H](O)[C@H](SC[C@H]1O)CO
• Title of publication: Enantioselective and Protecting Group-Free Synthesis of 1-Deoxythionojirimycin, 1-Deoxythiomannojirimycin, and 1-Deoxythiotalonojirimycin
• Authors of publication: Thanikachalam Gunasundari; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6685 - 6688
• a: 4.8443 ± 0.001 Å
• b: 8.1458 ± 0.0017 Å
• c: 9.669 ± 0.002 Å
• α: 90°
• β: 94.02 ± 0.003°
• γ: 90°
• Cell volume: 380.61 ± 0.14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No